(2S)-2-methoxypropanenitrile

• ChemBase ID: 173147
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: C[C@H](OC)C#N
• Canonical SMILES: C[C@@H](C#N)OC
• InChI: InChI=1S/C4H7NO/c1-4(3-5)6-2/h4H,1-2H3/t4-/m0/s1
• InChIKey: SFPQDYSOPQHZAQ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methoxypropanenitrile
• IUPAC Traditional name: (2S)-2-methoxypropanenitrile
• Synonyms: (2R)-2-Methoxy-propanenitrile; (R)-(+)-2-Methoxypropionitrile; (S)-(-)-2-Methoxypropionitrile

Database IDs

• CAS Number: 64531-49-3; 299396-92-2
• PubChem SID: 164229057
• PubChem CID: 2733587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.22924586
• LogD (pH = 7.4): 0.22924586
• Log P: 0.22924586
• Molar Refractivity: 22.5703 cm^3
• Polarizability: 8.650494 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colorless Oil; Liquid
• Boiling Point: 113°C

Safety Information

• Storage Condition: Refrigerator